2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone

C18H19Cl2NO4S — CID 7819359

IUPAC2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(Cl)cc2Cl)c(C)n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H19Cl2NO4S/c1-11-7-15(12(2)21(11)14-5-6-26(23,24)10-14)17(22)9-25-18-4-3-13(19)8-16(18)20/h3-4,7-8,14H,5-6,9-10H2,1-2H3/t14-/m0/s1
InChIKeyPTCFMYQJKAXFPU-AWEZNQCLSA-N
MW416.33 g/mol
LogP4.03
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 7819359) has the molecular formula C18H19Cl2NO4S and a molecular weight of 416.33 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID7819359
Molecular FormulaC18H19Cl2NO4S
Molecular Weight416.33 g/mol
Exact Mass415.04
IUPAC Name2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(Cl)cc2Cl)c(C)n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H19Cl2NO4S/c1-11-7-15(12(2)21(11)14-5-6-26(23,24)10-14)17(22)9-25-18-4-3-13(19)8-16(18)20/h3-4,7-8,14H,5-6,9-10H2,1-2H3/t14-/m0/s1
InChIKeyPTCFMYQJKAXFPU-AWEZNQCLSA-N
XLogP4.03
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7816192
2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8579813
2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110656262
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chlorobenzoate
CID 7775591
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 26050918
4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 41070256
4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde
CID 8009561
4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
CID 7992871
1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 8604729
4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 42900532
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 110659089
2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18085169

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 7819359) is 2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)COc2ccc(Cl)cc2Cl)c(C)n1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is PTCFMYQJKAXFPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19Cl2NO4S/c1-11-7-15(12(2)21(11)14-5-6-26(23,24)10-14)17(22)9-25-18-4-3-13(19)8-16(18)20/h3-4,7-8,14H,5-6,9-10H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 416.33 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 7819359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).